MMsINC Database Search


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MMsINC code: MMs01456744

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(=O)C(NC1=O)(C)C1CCCCC1

InChI:

InChI=1/C17H21ClN2O2/c1-17(13-8-3-2-4-9-13)15(21)20(16(22)19-17)11-12-7-5-6-10-14(12)18/h5-7,10,13H,2-4,8-9,11H2,1H3,(H,19,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2221 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -5.03826	SlogP: 3.9972	Reactive groups: 0

Topological Properties
Globularity: 0.107333	Sterimol/B1: 1.969	Sterimol/B2: 3.55149	Sterimol/B3: 4.86545
Sterimol/B4: 6.28355	Sterimol/L: 15.4766

Surface and Volume Properties
Accessible surface: 517.256	Positive charged surface: 319.748	Negative charged surface: 197.507	Volume: 301.375
Hydrophobic surface: 433.356	Hydrophilic surface: 83.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.